(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

C31H42N6O3 — CID 110199202

IUPAC(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)cc1
InChIInChI=1S/C31H42N6O3/c1-23-9-11-24(12-10-23)22-34-31(40)37-15-7-3-2-5-14-33-29(38)26-20-25(21-27(26)37)30(39)36-18-16-35(17-19-36)28-8-4-6-13-32-28/h4,6,8-13,25-27H,2-3,5,7,14-22H2,1H3,(H,33,38)(H,34,40)/t25-,26-,27+/m1/s1
InChIKeyCETHARLTQLYPSO-PFBJBMPXSA-N
MW546.72 g/mol
LogP3.34
Rot. Bonds4

About (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (PubChem CID 110199202) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.

Molecular Properties

Compound Name(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
PubChem CID110199202
Molecular FormulaC31H42N6O3
Molecular Weight546.72 g/mol
Exact Mass546.33
IUPAC Name(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)cc1
InChIInChI=1S/C31H42N6O3/c1-23-9-11-24(12-10-23)22-34-31(40)37-15-7-3-2-5-14-33-29(38)26-20-25(21-27(26)37)30(39)36-18-16-35(17-19-36)28-8-4-6-13-32-28/h4,6,8-13,25-27H,2-3,5,7,14-22H2,1H3,(H,33,38)(H,34,40)/t25-,26-,27+/m1/s1
InChIKeyCETHARLTQLYPSO-PFBJBMPXSA-N
XLogP3.34
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611638
(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199178
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611619
(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199186
N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611612
(8aR,12aS)-N-[(4-methylphenyl)methyl]-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201310
(1S,11R)-N-benzyl-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199324
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611654
2-[(4-methylphenyl)methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108997062
(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide
CID 110201610
N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
CID 23626556
N-[[4-(methylcarbamoyl)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 134006342

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The IUPAC name of (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (CID 110199202) is (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.
What is the SMILES notation for (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The canonical SMILES for (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is Cc1ccc(CNC(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)cc1.
What is the InChIKey of (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The InChIKey is CETHARLTQLYPSO-PFBJBMPXSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-23-9-11-24(12-10-23)22-34-31(40)37-15-7-3-2-5-14-33-29(38)26-20-25(21-27(26)37)30(39)36-18-16-35(17-19-36)28-8-4-6-13-32-28/h4,6,8-13,25-27H,2-3,5,7,14-22H2,1H3,(H,33,38)(H,34,40)/t25-,26-,27+/m1/s1.
What are the key properties of (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is sourced from PubChem (CID 110199202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).